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  • 1990-1994  (2,943)
  • 1993  (2,943)
  • Analytical Chemistry and Spectroscopy  (1,600)
  • General Chemistry  (1,210)
  • Industrial Chemistry and Chemical Engineering  (133)
Source
Material
Years
  • 1990-1994  (2,943)
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Chemical structure systems, Computational Techniques for Representation, Searching and Processing of Structural Information, ed. by Janet E. Ash, Wendy A. Warr and Peter Willett, Ellis Horwood, Chichester, 1991, ISBN 0-13-12669-3, 351 pp., £39.50 (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 223-224 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070308
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  • 2
    Electronic Resource
    Electronic Resource
    Application of orthogonal expansion to mapping and modelling (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 243-253 
    Details
    ISSN: 0886-9383
    Keywords: Orthogonal expansion ; Mapping ; Modelling ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we discuss the orthogonal expansion of data matrices and its application to mapping and modelling. Two new methods, modified optimal discriminant plane (MODP) for mapping and order Gram-Schmidt orthogonalization (OGSO) for modelling, are proposed and examples are given.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070403
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  • 3
    Electronic Resource
    Electronic Resource
    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070501
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  • 4
    Electronic Resource
    Electronic Resource
    Assessment of the effective rank of a (co)variance matrix: A non-parametric goodness-of-fit test (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 381-392 
    Details
    ISSN: 0886-9383
    Keywords: Factor analysis ; Kolmogorov-Smirnov test ; Non-parametric tests in factor analysis ; Non-parametric test for principal components ; Principal component analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Each eigenvector of the dispersion matrix [X]T [X] was shown to be a partial predictor of the original data matrix [X], the sum of the predictions from the individual principal components being equal to the expectance of [X]. By comparing the distributions of the members of two neighbouring predicted matrices, [X̃]1…i and [X̃]1…i+1 (i.e. the sums of the first i and i + 1 individual predictions respectively), it was shown that they should be indistinguishable provided that i is equal to or greater than the effective rank of [X], and significantly different otherwise. This was confirmed by analysing the visible absorption spectra of methyl orange and methyl red solutions as well as the Raman spectra of Na2SO4 and MgSO4 solutions. On the grounds of these findings, a non-parametric goodness-of-fit test for assessing the effective rank of [X] was proposed which proved to be comparatively conservative and more robust than most currently used tests.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070505
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  • 5
    Electronic Resource
    Electronic Resource
    Istituto di analisi E Tecnologie farmaceutiche ed alimentari, University of Genoa, Italy (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 447-452 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070509
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  • 6
    Electronic Resource
    Electronic Resource
    Body diagonalization of core matrices in three-way principal components analysis: Theoretical bounds and simulation (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 477-494 
    Details
    ISSN: 0886-9383
    Keywords: Three-way principal components analysis ; Core matrix ; Body diagonalization ; Lower and upper bounds ; Simulation ; Soil contamination ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In contrast with conventional PCA, a direct superposition and joint interpretation of loading plots is not possible in three-way PCA, since there may be data variance which is described by unequal components of different modes. The contributions to variance of all possible combinations of components are described in the core matrix. Body diagonalization, which is achieved by appropriate rotation of component matrices, is an essential tool for simplifying the core matrix structure. The maximum degree of body diagonality which may be obtained from such transformations is analysed from both the mathematical and simulation viewpoints. It is shown that, at least in the average case, high degrees can be expected, which makes the procedure reasonable for many practical applications. Furthermore, simulation as well as theoretical derivation show that the success of body diagonality depends on the so-called polarity of the core array. The methodology is illustrated by a three-way data example from environmental chemistry.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070604
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  • 7
    Electronic Resource
    Electronic Resource
    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070601
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  • 8
    Electronic Resource
    Electronic Resource
    Standard errors in the eigenvalues of a cross-product matrix: Theory and applications (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 495-526 
    Details
    ISSN: 0886-9383
    Keywords: Standard errors ; Eigenvalues ; PCA ; MLR ; GRAM ; Rank estimation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: New expressions are derived for the standard errors in the eigenvalues of a cross-product matrix by the method of error propagation. Cross-product matrices frequently arise in multivariate data analysis, especially in principal component analysis (PCA). The derived standard errors account for the variability in the data as a result of measurement noise and are therefore essentially different from the standard errors developed in multivariate statistics. Those standard errors were derived in order to account for the finite number of observations on a fixed number of variables, the so-called sampling error. They can be used for making inferences about the population eigenvalues. Making inferences about the population eigenvalues is often not the purposes of PCA in physical sciences. This is particularly true if the measurements are performed on an analytical instrument that produces two-dimensional arrays for one chemical sample: the rows and columns of such a data matrix cannot be identified with observations on variables at all. However, PCA can still be used as a general data reduction technique, but now the effect of measurement noise on the standard errors in the eigenvalues has to be considered. The consequences for significance testing of the eigenvalues as well as the usefulness for error estimates for scores and loadings of PCA, multiple linear regression (MLR) and the generalized rank annihilation method (GRAM) are discussed. The adequacy of the derived expressions is tested by Monte Carlo simulations.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070605
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  • 9
    Electronic Resource
    Electronic Resource
    Software Review (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 559-566 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070609
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  • 10
    Electronic Resource
    Electronic Resource
    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070101
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  • 11
    Electronic Resource
    Electronic Resource
    Compression of nth-order data arrays by B-splines. Part 1: Theory (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 61-73 
    Details
    ISSN: 0886-9383
    Keywords: Compression ; Multivariate analysis ; B-splines ; Maximum entropy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: For efficient handling of very large data arrays, pretreatment by compression is mandatory. In the present paper B-spline methods are described as good candidates for such data array compression. The mathematical relation between the maximum entropy method for compression of data tables and the B-spline of zeroth degree is described together with the generalization of B-spline compression to nth-order data array tables in matrix and tensor algebra.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070105
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  • 12
    Electronic Resource
    Electronic Resource
    Investigation of copper(II)-Ethylenediaminetetraacetate complexation by window factor analysis of ultraviolet spectraPresented at the Eastern Analytical Symposium in Somerset, NJ on 14 November 1992 (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 89-98 
    Details
    ISSN: 0886-9383
    Keywords: Factor analysis ; Window factor analysis ; Multicomponent analysis ; Ultraviolet spectroscopy ; Cu(II) complexes ; Ethylenediaminetetraacetic acid ; EDTA ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Window factor analysis (WFA) is a self-modeling chemometric technique for obtaining the concentration profiles of components from evolutionary processes such as chromotography, titration and reaction kinetics. By specifying the ‘window’, i.e. the region along the evolutionary axis indigenous to a component, the concentration profile of the component can be obtained without recourse to any information concerning the other components. Mathematical expressions required to perform such computations are derived. The method is applied to the investigation of copper(II) complexation with ethylenediaminetetraacetate (EDTA) by recording and factor analyzing the ultraviolet spectra of aqueous solutions containing a fixed amount of the disodium salt of EDTA and varying amounts of CuCl2. Evidence for four different species of EDTA is obtained. Clues concerning the stoichiometry of the species are garnered from the concentration profiles.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070203
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  • 13
    Electronic Resource
    Electronic Resource
    Short communication Classification methods for multivariate quality parameters (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 131-142 
    Details
    ISSN: 0886-9383
    Keywords: Classification ; Discriminant analysis ; Class modeling ; Specification limits ; Cross-validation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: There are many chemical products where product conformity is decided upon by qualitative human judgements of overall product quality. Nowadays, quantitative instrumentally determined quality parameters become available which are intended to replace such qualitative judgements by means of automatic decision rules using multivariate specification limits. Six classification methods to derive such limits are compared in terms of their power to predict corresponding human judgemets on overall color conformity of 17 dyestuffs based on historical quality data. Standard statistical classification methods turned out to be unacceptable for the routine generation of decision rules because of the frequent distinct suboptimality of their predictive power. Instead, a simple non-statistical classification method utilizing a priori knowledge about the underlying data structure yielded uniformly satisfactory decision rules.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070206
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  • 14
    Electronic Resource
    Electronic Resource
    A global perspective on multivariate calibration methods (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 153-163 
    Details
    ISSN: 0886-9383
    Keywords: Generalized inverse ; K-matrix analysis ; P-matrix analysis ; Least squares ; Principal component regression ; Partial least squares ; Continuum regression ; Beer's law ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper consists of two distinct but related parts. In the first part a geometric theory of generalized inverses is presented and a methodology based on this theory is developed and applied to solve the K-matrix and P-matrix forms of Beer's law. It is shown that most currently accepted and practiced methods for solving these forms of Beer's law are just special cases of this geometric theory of generalized inverses. In addition, this geometric theory is used to explain why the current methods work and why they fail.In the second part a general methodology that includes as special cases least squares, principal component regression, partial least squares 1 and 2, continuum regression plus a variety of other described and undescribed methodologies is presented and then applied to solve the P-matrix formulation of Beer's law. This general methodology, like the first, is also geometric in nature and relies on an understanding of projections.The main emphasis of this paper is one of perspective, which, if understood, provides the proper foundation for answering the general but extremely hard and possibly unanswerable question “what is the best method?”.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070303
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  • 15
    Electronic Resource
    Electronic Resource
    Detecting and adjusting for non-linearities in calibration of near-infrared data using principal components (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 195-212 
    Details
    ISSN: 0886-9383
    Keywords: Calibration ; Non-linearity ; Principal components ; Stein estimate ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new regression method for non-linear near-infrared spectroscopic data is proposed. The technique is based on a model which is linear in the principal components and simple functions (squares and products) of them. Added variable plots are used to determine which squares and products to incorporate into the model. The regression coefficients are estimated by a Stein estimate which shrinks towards the estimate determined by the first several principal components and the selected non-linear terms. The technique is not computationally intensive and is appropriate for routine predictions of chemical concentrations. The method is tested on three data sets and in all cases gives more accurate predictions than does linear principal components regression.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070306
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  • 16
    Electronic Resource
    Electronic Resource
    Non-linear mapping for structure-activity and structure-property modelling (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 227-242 
    Details
    ISSN: 0886-9383
    Keywords: Non-linear mapping ; Graphical methods ; SAR ; SPR ; Quality of representation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: From a review of the theoretical aspects of non-linear mapping and the different algorithms available in the literature, the methodological and practical problems linked to the use of this multivariate method in structure-activity and structure-property relationship studies are underlined. Useful tools for the graphical display of the outputs and the interpretation of the obtained clusters are presented. Statistical parameters estimating the quality of the graphical representation of each individual are also introduced. An example of application on a data matrix of 37 acaricides described by four physicochemical descriptors (π, F, R, MR) is presented.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070402
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  • 17
    Electronic Resource
    Electronic Resource
    A test of significance for partial least squares regression (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 291-304 
    Details
    ISSN: 0886-9383
    Keywords: Partial least squares ; Monte Carlo methods ; Cross validation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Partial least squares (PLS) regression is a commonly used statistical technique for performing multivariate calibration, especially in situations where there are more variables than samples. Choosing the number of factors to include in a model is a decision that all users of PLS must make, but is complicated by the large number of empirical tests available. In most instances predictive ability is the most desired property of a PLS model and so interest has centred on making this choice based on an internal validation process. A popular approach is the calculation of a cross-validated r2 to gauge how much variance in the dependent variable can be explained from leave-one-out predictions. Using Monte Carlo simulations for different sizes of data set, the influence of chance effects on the cross-validation process is investigated. The results are presented as tables of critical values which are compared against the values of cross-validated r2 obtained from the user's own data set. This gives a formal test for predictive ability of a PLS model with a given number of dimensions.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070407
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  • 18
    Electronic Resource
    Electronic Resource
    Optimization in organic synthesis. An approach to obtaining kinetic information by sequential response surface modelling. Outline of the principles (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 341-367 
    Details
    ISSN: 0886-9383
    Keywords: Reaction kinetics ; Initial rate ; Kinetic order ; Response surface modelling ; Canonical analysis ; Organic synthesis ; Optimization ; Reaction mechanisms ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is presented by which it is possible to estimate the initial rate of chemical reactions when the experimental conditions are varied according to a response surface design. The method is intended as a complementary method for analysing data obtained from experiments in synthetic chemistry when the objective is to optimize the yield of the reaction.Data obtained by simulations have been used to develop the method. From the simulated reactions it is shown that sequential analysis of the chemical yield of the reaction makes it possible to estimate models which describe how the parameters of the response surface of the yield vary over time. The derivatives of these time functions of the response surface parameters can be used to define a rate function which describes how the variations in the experimental conditions influence the rate of the reaction.It is shown how such rate functions can be used to afford reasonable estimates of the initial rates of the reaction. The initial reaction rates thus estimated can be used to determine the kinetic order of the reactants and also to provide estimates of the activation energy of the reaction.A thorough discussion of how canonical analysis of the rate function may assist in the elucidation of reaction mechanisms is given.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070503
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  • 19
    Electronic Resource
    Electronic Resource
    Multivariate selection of variables in industrial quality control: Optimizing aviation fuel final control (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 427-438 
    Details
    ISSN: 0886-9383
    Keywords: Quality control ; Kerosene ; Variable reduction ; Cross-validation ; Variable selection ; Procrustes rotation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper deals with a typical question encountered in all industrial analytical laboratories: are all the tests performed in the laboratory to characterize the final product really necessary? In this work the cross-validation technique, Procrustes rotation techniques and statistical variable selection have been used to reduce the 26 initial British Petroleum and ASTM kerosene specification test to ten ‘essential’ ones. Statistical as well as chemical considerations were used to select the optimum subset of original variables to be retained from all the possible ones.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070507
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  • 20
    Electronic Resource
    Electronic Resource
    EDITORIAL (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 453-454 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070602
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  • 21
    Electronic Resource
    Electronic Resource
    Robust principal component analysis by projection pursuit (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 527-541 
    Details
    ISSN: 0886-9383
    Keywords: Principal component analysis ; Projection pursuit ; Simulated annealing algorithm ; Robust statistics ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Principal component analysis (PCA) is a widely used technique in chemometrics. The classical PCA method is, unfortunately, non-robust, since the variance is adopted as the objective function. In this paper, projection pursuit (PP) is used to carry out PCA with a criterion which is more robust than the variance. In addition, the generalized simulated annealing (GSA) algorithm is introduced as an optimization procedure in the process of PP calculation to guarantee the global optimum. The results for simulated data sets show that PCA via PP is resistant to the deviation of the error distribution from the normal one. The method is especially recommended for use in cases with possible outlier(s) existing in the data.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070606
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  • 22
    Electronic Resource
    Electronic Resource
    The kernel algorithm for PLS (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 45-59 
    Details
    ISSN: 0886-9383
    Keywords: Partial least squares ; PLS algorithm ; Kernel ; Multivariate image analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A fast and memory-saving PLS regression algorithm for matrices with large numbers of objects is presented. It is called the kernel algorithm for PLS. Long (meaning having many objects, N) matrices X (N × K) and Y (N × M) are condensed into a small (K × K) square ‘kernel’ matrix XTYYTX of size equal to the number of X-variables. Using this kernel matrix XTYYTX together with the small covariance matrices XTX (K × K), XTY (K × M) and YTY (M × M), it is possible to estimate all necessary parameters for a complete PLS regression solution with some statistical diagnostics. The new developments are presented in equation form. A comparison of consumed floating point operations is given for the kernel and the classical PLS algorithm. As appendices, a condensed matrix algebra version of the kernel algorithm is given together with the MATLAB code.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070104
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  • 23
    Electronic Resource
    Electronic Resource
    Eliminating complex eigenvectors and eigenvalues in multiway analyses using the direct trilinear decomposition method (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 77-88 
    Details
    ISSN: 0886-9383
    Keywords: Direct trilinear decomposition method ; Curve resolution ; Trilinear data ; Similarity transformation ; Generalized rank annihilation method ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The direct trilinear decomposition method (DTDM) is an algorithm for performing quantitative curve resolution of three-dimensional data that follow the so-called trilinear model, e.g. chromatography-spectroscopy or emission-excitation fluorescence. Under certain coditions complex eigenvalues and eigenvectors emerge when the generalized eigenproblem is solved in DTDM. Previous publications never treated those cases. In this paper we show how similarity transformations can be used to eliminate the imaginary part of the complex eigenvalues and eigenvectors, thereby increasing the usefulness of DTDM in practical applications. The similarity transformation technique was first used by our laboratory to solve the similar problem in the generalized rank annihilation method (GRAM). Because unique elution profiles and spectra can be derived by using data matrices from three or more samples simultaneously, DTDM with similarity transformations is more efficient than GRAM in the case where there are many samples to be investigated.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070202
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  • 24
    Electronic Resource
    Electronic Resource
    The Laboratory for Analytical Chemistry, University of Nijmegen, Nijmegen, The Netherlands (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 143-148 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070207
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  • 25
    Electronic Resource
    Electronic Resource
    Editorial (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 151-151 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070302
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  • 26
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    Electronic Resource
    The chemometrics activities at Eastman Kodak, Rochester, New York (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 213-222 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070307
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    Chemometrics for analytical chemistry - Volume I : PC-aided statistical data analysis, M. Meloun, J. Militky and M. Forina, Ellis Horwood (Series in Analytical Chemistry), Chichester, 1992, ISBN 0-13-126376-5, No. of pages: 330. Price: £65.00 (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 225-225 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070309
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    Use of the Kalman filter for multivariate calibration in a real system and its comparison with CLS and pure component calibration methods (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 267-275 
    Details
    ISSN: 0886-9383
    Keywords: Kalman filter ; Multivariate calibration ; Condition number ; Prediction error ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The usefulness of the Kalman filter as an algorithm for calibration in a real system is shown. Results are compared with classical least squares and pure component calibration. The prediction of four priority pollutant chlorophenols in binary, ternary and quaternary mixtures was also carried out by Kalman filtering. The condition number, standard deviation and prediction error have been employed to choose the most suitable wavelength range. Comparison of the standard error of prediction in the validation set shows significant differences between the evaluated chlorophenols, the best results being obtained with Kalman multivariate calibration.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070405
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    Determination of a multivariate detection limit and local chemical rank by designing a non-parametric test from the zero-component regions (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 277-289 
    Details
    ISSN: 0886-9383
    Keywords: Multicomponent analysis ; Factor analysis ; Detection limit ; Local rank ; Zero-component region ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we redefine the term detection limit to embrace the inherent multivariate nature of samples, instrumental measurements and chemometrics resolution procedures. The so-called zero-component regions, i.e. parts with no chemical components eluting, are used as repeated analytical blanks to estimate a statistical multivariate detection limit for determining the number of chemical species in local regions of a single two-way chromatogram or a collection of synchronized one-way chromatograms. For two-way chromatography the detection limit is determined from the distribution of the first eigenvalues obtained from all possible combinations of spectra in the zero-component regions. The number of spectra in each calculation should correspond to the number included in the later examination of the local retention time regions. For one-way chromatography on a collection of samples with similar chemical components at varying concentrations the same procedure is used, with the samples taking the role of the spectra in two-way chromatography. The detection limit can be chosen at various confidence levels depending on whether false positive or negative detection of minor components is most critical. The results obtained from the zero-eigenvalue distribution are more robust than those obtained by a previously developed F-test.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070406
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    Constrained background bilinearization with a generalized simulated annealing algorithm (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 369-379 
    Details
    ISSN: 0886-9383
    Keywords: Simulated annealing ; Constrained background bilinearization ; Calibration ; Two-way bilinear data ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Generalized simulated annealing (GSA) is an optimization technique for locating the global optimum. In this paper GSA was used as the optimization procedure in the constrained background bilinearization (CBBL) of two-way bilinear data in order to reduce the possibility of sinking into local optima. The behaviour of the algorithm and its comparison with the modified Powell algorithm were studied by simulations and real fluorescence excitation-emission data for organic dye mixtures.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070504
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    Identification of finite impulse response models with continuum regression (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 1-14 
    Details
    ISSN: 0886-9383
    Keywords: Continuum regression ; Dynamic model identification ; Principal component regression ; Partial least squares regression ; Finite impulse response ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The use of continuum regression (CR) for the identification of finite impulse response (FIR) dynamic models is investigated. CR encompasses the methods of principal component regression (PCR), partial least squares (PLS) and multiple linear regression (MLR). PCR and MLR are at the two extremes of the continuum. In PCR and PLS, cross-validation is used to determine the optimum number of factors or ‘latent variables’ to retain in the regression model. CR allows one to vary the method in addition. Cross-validation then determines both the optimum method and the number of latent variables. The CR ‘prediction error surface’ - a function of the method and number of latent variables - is elucidated. The optimal model is defined as the minimum of this surface. Among the cases studied, the optimal model usually comes from the region of the continuum between PCR and PLS. Few derive from the region between PLS and MLR. It is also demonstrated that FIR models identified by CR have frequency domain properties similar to those identified by PCR.
    Additional Material: 11 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070102
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    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070201
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    Data fitting in the chemical sciences, Peter Gans, Wiley, Chichester, 1992, ISBN 0471934127, 258 pp., £29.95 (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 75-76 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070106
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    Advances in second-order calibration (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 117-130 
    Details
    ISSN: 0886-9383
    Keywords: Calibration ; Rank annihilation ; Three-way ; Trilinear ; Bilinear ; Non-bilinear ; Net analyte signal ; MS/MS ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Several multivariate methods are now available for the calibration of second-order or hyphenated instruments (e.g. GC/MS). When applied to bilinear data, it has been shown that calibration can be performed in the presence of unknown interferences - a significant advantage over first-order calibration. In this paper, non-bilinear rank annihilation (NBRA), a method which has the potential of handling, second-order non-bi-linear data, is studied through theoretical analysis and computer simulation. It is found that the second-order advantage can be carried over to non-bilinear data if a property defined as net analyte rank (NAR) holds for the analyte of interest. The net analyte signal (NAS) is defined accordingly for second-order calibration and the analogy to and difference from lower-order calibration are discussed. With NAS, some analytical figures of merit such as signal-to noise ratio, selectivity, sensitivity and limit of determination can be calculated for second order calibration. An application to MS/MS data is also given.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070205
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    Electronic Resource
    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070301
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    Representation of spectra by continuous functions (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 177-193 
    Details
    ISSN: 0886-9383
    Keywords: Multivariate analysis ; Function space ; Coefficient space ; B-splines ; Compression ; PCA ; PLS ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A general framework for manipulating spectra as functions in traditional multivariate methods such as PCA and PLS is described. The functional representation is very convenient for compression, ensuring smoothness and continuity. There are two fundamentally different types of representations: (a) by functions and (b) by function coefficients. The use of coefficients is the most practical way of analysis.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070305
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    Masthead (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993) 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070401
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    Graphics for linearity and selectivity and prediction diagnostics for multicomponent spectra (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 255-265 
    Details
    ISSN: 0886-9383
    Keywords: Multicomponent calibration ; Non-linearity ; Selectivity ; Wavelength selection ; Graphical diagnostics ; Outliers ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Modern scanning infrared reflectance/absorption spectroscopes measure absorptions or reflectance at a sequence of around 1000 wavelengths. Training data may consist of 10-100 carefully designed sample mixtures whose true compositions are either known by formulation or accurately determined by wet chemistry. In future, one wishes to predict the true composition of a newly presented sample from its spectrum. Varying compositions of a mixture of three sugars in water are used for illustration of several different graphical techniques; the spectral measurements here are near-infrared (NIR) absorbances, but there is nothing exclusively infrared about the methodology. Graphs display the adequacy of a linear explanation of absorbance variability at each wavelength by wavelength linearity plots. These highlight regions of the spectrum where non-linearities and interaction effects are substantial. By selecting out these substantially non-linear regions, one can concentrate on linear formulae for prediction with resultant robust linear modelling. Such selections are further aided by plots which identify the component sugar for which each wavelength is most selective. Such plots offer rather natural pre-screening as an alternative or supplement to the wavelength selection method of Brown.We also display prediction diagnostics (R, Rx) which on a sample-by-sample basis may diagnose a particularly unusual presented spectrum. These diagnostics are shown to have predictive import for a validation data set.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/cem.1180070404
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    Comments on the residual bilinearization method (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 439-445 
    Details
    ISSN: 0886-9383
    Keywords: Calibration ; Rank annihilation ; Residual bilinearization ; Three-way ; Trilinear ; Net analyte rank ; Second-order ; Generalized rank annihilation method (GRAM) ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Through theoretical analysis and computer simulation, this short communication comments on the residual bilinearization (RBL) method and compares it with non-bilinear rank annihilation (NBRA) for the treatment of second-order calibration with non-bilinear data. It is found that these two methods are mathematically equivalent but have different noise propagation properties. The second-order advantage, namely quantitation in the presence of unknown interferences, can be carried over to non-bilinear data only if there exists a net analyte rank (NAR) for the analyte of interest.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070508
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    Statistical thinking and technique for QSAR and related studies. Part I: General theory (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 455-475 
    Details
    ISSN: 0886-9383
    Keywords: Biological activity ; Cross-validation ; Exchangeability ; Molecular descriptors ; Prediction ; Relationship ; Structure ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The two parts of this paper form a critique of a variety of statistical techniques of actual or potential use in quantitative structure-activity relationship (QSAR) studies and related fields. Part I explores the statistical thinking that is needed to underpin those techniques. Emphasis as placed on (a) the role of ‘exchangeability’ as an alternative to unrealistic statistical modelling and (b) the use of cross-validation to limit self-deception in the use of any particular technique. The problem of the almost unlimited range of molecular descriptors is seriously addressed. (Part II provides a concise critical review of methods-some well-established and some new.)
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070603
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    Resolution of strongly overlapping two-way multicomponent data by means of heuristic evolving latent projections (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 15-43 
    Details
    ISSN: 0886-9383
    Keywords: Curve resolution ; Multicomponent analysis ; Latent projections ; Local factor analysis ; Chlorophyll degradation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: High-performance liquid chromatography with diode array detection (HPLC--DAD) is used to characterize mixtures from chlorophyll a degradation experiments. Overlapping chromatographic peaks are resolved by means of the heuristic evolving latent projections (HELP) method. The HELP method is a self-modelling curve resolution method. No assumptions are made about spectral and/or chromatographic peak shape. In the first step the method establishes the real noise level in the data by use of the so-called zero-component regions. This information is used to reveal selective chromatographic information and the number of chemical species at every retention time in unresolved chromatographic peaks. Utilising the selective chromatographic regions in combination with the zero-concentration windows, unique resolution into concentration profiles and spectra of the pure chemical species is accomplished. HPLC-DAD data from six chlorophyll a degradation experiments were analysed. Consistent results were obtained even with very similar spectra for six or seven overlapping chemical components.
    Additional Material: 25 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070103
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    Improvements to the classification performance of RDA (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 99-115 
    Details
    ISSN: 0886-9383
    Keywords: Classification ; Appreciation function ; Regularized discriminant analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Regularized discriminant analysis has proven to be a most effective classifier for problems where traditional classifiers fail because of a lack of sufficient training samples, as is often the case in highdimensional settings. However, it has been shown that the model selection procedure of regularized discriminant analysis, determining the degree of regularization, has some deficiencies associated with it. We propose a modified model selection procedure base on a new appreciation function. By means of an extensive simulation it was shown that the new model selection procedure performs better than the original one. We also propose that one of the control parameters of regularized discriminant analysis be allowed to take on negative values. This extension leads to an improved performance in certain situations. The results are confirmed using two chemical data sets.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070204
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    Conference announcement: 1993 Gordon Research Conference on statistics in chemistry and chemical engineering (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 149-150 
    Details
    ISSN: 0886-9383
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070208
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    Finding suspected causes of measurement error in multivariate environmental data (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 165-176 
    Details
    ISSN: 0886-9383
    Keywords: Measurement error ; Outliers ; Environmental ; Quality control ; Multivariate kurtosis ; Generalized distance ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Environmental data are usually multivariate, with the variables conforming to some correlation structure. Occasionally, measurements which do not conform in structure or magnitude may occur in one or more variables. It is important (1) to characterize these discordancies in terms of the disturbed variables and the direction and magnitude of the anomalous error and (2) to associate each discordant observation with a specific cause of measurement error in order to prevent further mismeasurement. We describe a procedure for identifying suspected causes of discordant observations in otherwise multinormal data sets. Variables are assigned to groups, each of which is associated with a specific cause of measurement error. Discordant observations are identified with the generalized distance test or the multivariate kurtosis test. Suspected causes of measurement error are identified by repeating the tests with one of the groups of variables omitted in each analysis. The procedures are evaluated with simulated data sets having a correlation structure similar to that of a large environmental data set.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070304
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    Multivariate exploratory data analysis and graphics: A tutorial (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 305-340 
    Details
    ISSN: 0886-9383
    Keywords: Stem & leaf display ; Histogram ; Boxplot ; Quantile plot ; Scatterplot ; Regression ; Smoothing ; 3D rotation ; Scatterplot matrix ; OMEGA strategy ; Dimension reduction ; Stability of structure ; Resampling ; Interpretation of structure ; Prediction models ; Variables selection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Exploratory data analysis (EDA) is a toolbox of data manipulation methods for looking at data to see what they seem to say, i.e. one tries to let the data speak for themselves. In this way there is hope that the data will lead to indications about ‘models’ of relationships not expected a priori. In this respect EDA is a pre-step to confirmatory data analysis which delivers measures of how adequate a model is. In this tutorial the focus is on multivariate exploratory data analysis for quantitative data using linear methods for dimension reduction and prediction. Purely graphical multivariate tools such as 3D rotation and scatterplot matrices are discussed after having introduced the univariate and bivariate tools on which they are based. The main tasks of multivariate exploratory data analysis are identified as ‘search for structure’ by dimension reduction and ‘model selection’ by comparing predictive power. Resampling is used to support validity, and variables selection to improve interpretability.
    Additional Material: 29 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070502
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    The geometry of multivariate object preprocessing (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 393-425 
    Details
    ISSN: 0886-9383
    Keywords: Preprocessing ; Closure ; Normalization ; Ratioing ; Constant sum transformation ; Constant length transformation ; Maximum value transformation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The geometric properties of three common object-preprocessing transformations (constant sum, or closure; constant length, or normalization; and maximum value, or ratioing) are investigated. An argument is made for using absolute values in the constant sum and maximum value transformations. In general, each transformation distorts the shape and dimensionality of patterns in the data: transformed data lie on (C-1)-dimensional surfaces in the original C-dimensional space. A data set that has been closed by one of these transformations can be reopened if a vector containing the constant sums, constant lengths or maximum values of the original objects was retained. Transformed data sets may be freely interconverted among these three transformations without the loss of information.
    Additional Material: 24 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070506
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    PLS fits closer than PCR (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 551-557 
    Details
    ISSN: 0886-9383
    Keywords: Krylov sequence ; Partial least squares ; Polynomial regression ; Principal component regression ; R2 ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: PLS1 regression is generally viewed as lying in between PCR and OLS regression. Proof is given that the coefficient of determination, R2, for a PLS multivariate calibration model is at least as high as that for a PCR model with the same number of components. It appears that PLS can be linked to a correlation-weighted polynomial regression of a constant response on the eigenvalues of the covariance matrix of the predictor variables.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070608
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    Effect of standardization on fragment-based measures of structural similarity (1993)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 7 (1993), S. 543-550 
    Details
    ISSN: 0886-9383
    Keywords: Fragment occurrence data ; Molecular similarity ; Similarity searching ; Standardization ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Substructural fragment occurrence data are widely used as the basis for measures of inter-molecular structural similarity. This paper investigates the effect of standardization on the effectiveness of such measures using eight data sets for which both structural and biological activity data are available. Eight different standardization methods are studied and it is shown that there is no significant difference in the effectivenesses of the various methods; accordingly, any of them can be used for the calculation of intermolecular structural similarity.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180070607
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    A mathematical model of dehydroisomerization of methylcyclopentane using a bifunctional catalyst blend (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 191-199 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A mathematical model of dehydroisomerization of methylcyclopentane in presence of bifunctional catalysts under industrial operating conditions is presented. The model consists of six differential equations. The rate constants are expressed as polynomial functions of the catalyst blend, and coefficients of these polynomials were determined from numerous measurements, taken along the axis of a tubular reactor. The resulting polynomial coefficients led to reaction rate constants which yielded results close to the actual process.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160308
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  • 50
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    Extraction of zinc by alkyl thiophosphoric acids with emulsion liquid membranes (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 213-217 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Treatment of a given multicomponent cationic mixture was studied applying the emulsion liquid membrane (ELM) separation technique for Zn recovery. Experimental apparatus and conditions are described. Comparative studies using two zinc-selective ion exchangers (thio-DEHPA and dithio-DEHPA) were carried out whereby the composition of the liquid membrane and the operating conditions were investigated for both extractants. A useful method of representing the concentrations of the feed and the receiving aqueous phase is proposed, which allows the occurrence of break-up and/or osmosis to be easily detected.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160311
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    Electrical conductivities of pure organic liquids (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 238-242 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This contribution presents a method of evaluating electrical conductivities of pure organic liquids. Emphasis is placed on the methodology of selection, correlation and analysis of experimental data. The proposed method brings order out of conflicting, confusing and chaotic experimental observations. It is also shown that the consistent and evaluated data are generated at a fraction of the cost and time required for producing the original raw experimental data.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160405
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  • 52
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    Masthead (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993) 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160501
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  • 53
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    Transient behaviour of shell and tube heat exchangersPaper presented by W. Roetzel at the “Jahrestreffen der Verfahrensingenieure”, Wein, September 30 to October 2, 1992. (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 296-302 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Based on the dispersion model rather than on the conventional pluf-flow model, a method of predicting the transient behaviour of parallel and counterflow heat exchangers is developed, whereby the effects of shell-side flow maldistribution and the finite heat capacities of both fluids, tube bundle and shell are considered. The final solution has been obtained by numerical inversion of the Laplace transform, to determine the transient responses to arbitrary inlet temperature variations. The experiment was carried out in a one pass tube heat exchanger. The comparison between therotical and experimental results is presented and the feasibility of this method is discussed.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160503
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  • 54
    Electronic Resource
    Electronic Resource
    Wall factor for acceleration and terminal velocity of falling spheres at high reynolds numbers (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 314-317 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The wall factor for spheres in the acceleration and terminal velocity ranges was determined experimentally for very high Reynolds numbers (13 500 〈 Re 〈 70 000). Experiments were performed with 12, 15, 18, 21, 25 and 31.75 mm spheres, falling in water inside cylinders 3.4, 4.9, 7, 10, 14 and 19 cm in diameter. A published empirical equation was found to yield good results for the terminal velocity wall factor in the range of studied Reynolds numbers.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160506
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  • 55
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    A study of phase equilibria sensitivity in the 1,1,1-trichloroethane-1,2-dichloroethane separation by distillation (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 338-340 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The sensitivity of the plate number and reflux ratio to the description of vapour-liquid equilibria in the 1,1,1-trichloroethane-1,2-dichloroethane separation was calculated via case studies. Published experimental data are not sufficiently accurate to satisfy an adequate overdesign of the distillation column. On the other hand, the data are suitable for the design of an extractive distillation.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160510
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  • 56
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    Pellet heat transfer coefficients in packed beds: Global and local values (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 363-369 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Pellet heat transfer coefficients in a packed bed have been obtained, both for specific individual pellets and for the entire bed. They are referred to as local and global values, respectively. It appears that the local values are scattered around the global value. This is due to the heat transfer coefficient of individual pellets being statistically distributed, as a result of the randomnes of the packing. At low Reynolds numbers, both global and local values fall well below Nu = 2, which is the lower limit for a single sphere in absence of convection. In the literature, this behaviour has been attributed i.a. to axial dispersion and fluid maldistribution. However, these phenomena cannot explain why the same behaviour is observed in slurries. The fact that the local values fall below Nu = 2 would suggest that neither of these explanations is valid for packed beds.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160602
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  • 57
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    Kinetics of tetrachloroethene photochlorination in a homogeneous system (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 429-432 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The mechanism of free-radical chain reaction of tetrachloroethene photochlorination in a homogeneous liquid system is discussed and three kinetic models based on the reaction mechanism are presented. The parameters of these three models have been evaluated on the basis of experimental data presented in [1].
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160612
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  • 58
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    Comparison of single and double inert tracer fluctuation measurements in a continuous stirred tank (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 234-237 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A comparison is made between two different methods using laser induced fluorescence spectroscopy for measuring local concentration fluctuations in the same stirred tank. The first method using a single inert fluorescent tracer yields a segregation index quite different from that determined by the second method, which requires two inert tracers, a fluorescent one and a fluorescence quencher. By recalling the theoretical background, it is demonstrated that the characteristic segregation indices should be equal for the experiments under consideration. According to the discussion, it is likely that the double tracer method gives more reliable results.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160404
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  • 59
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    Micromixing effects on a parallel reaction in flow reactors (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 243-251 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Using the micromixing concepts of Danckwerts and Zwietering, the Peclet number Pe has been correlated mathematically to the degree of segregation J for the axial dispersion model. The results were applied to compare the micromixing effects on a model, mixed-order parallel reaction system in continuous flow reactors. Axial dispersion model, and Ng and Rippin's two-environment model were used to find the micromixing effects in tubular and stirred tank reactors, respectively. The performance of these reactors, with varying geometries, has been evaluated in terms of overall conversion, selectivity, and yield under identical operating and reaction conditions. The overall conversion increases in a tubular reactor with the increase in J, irrespective of the kinetic orders. However, in a stirred tank reactor, the conversion is found to be micromixing-sensitive, depending on the order of reaction. For m = 1 and n = 2 (case 1), the conversion is fairly insensitive to micromixing effects while it decreases for m = 0.5 and n = 1 (case 2) with increasing J. For the same extent of micromixing, a tubular reactor gives, in both cases, a higher conversion than a stirred tank reactor. The selectivity, in either case, decreases in both reactors with increasing segregation effects. However, in each case, the selectivity of a tubular reactor was fairly close to that of a stirred tank reactor at the same value of J. As far as the yield is concerned, both reactors achieve nearly the same value, without significant micromixing effects.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160406
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  • 60
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    Activity evaluation of a catalytic distillation packing for MTBE productionDedicated to Professor Dr. Horst Langemann on the occasion of his 65th birthday (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 279-289 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The octane enhancer methyl tertiary butyl ether (MTBE) can be produced very efficiently from methanol and isobutene in a reactive distillation column where the heterogeneous catalyst also acts as distillation packing. Some mathematical models have been published for the simulation of such a process but they focus on the physical transport processes between the vapour and liquid phases. However, the aim of this paper is to analyze the importance of the internal and external multicomponent mass and heat transfer phenomena on the catalyst under boiling conditions. Therefore, experiments were carried out in a reactive distillation column at different compositions of feed, column pressures and reflux ratios using a Raschig ring shaped acidic ion exchange resin as the catalyst. The temperature and composition of the liquid phase entering and leaving the catalytic column section were measured. These data were used to evaluate the effectiveness factor of the catalyst with a rigorous macrokinetic model. It is shown that the effectiveness factor varies significantly along the column length. Under certain operating conditions, decomposition of MTBE can occur accompanied by boiling processes inside the catalyst macropores.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160412
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  • 61
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    Flow regimes in circulating fluidized beds (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 307-313 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Based on a comprehensive hydrodynamic analysis, a practical definition of the circulating fluidized bed (CFB) regime has been proposed. It was established that two flow regimes are involved in a CFB: fast fluidization and dense phase conveying. By demonstrating the variation of pressure gradient in both the lower and the upper section of the bed versus superficial gas velocity, the criteria for the determination of transition velocities have been obtained. Literature data which over wider operating conditions, particle properties and bed diameters from the basis of the obtained generalized correlations of transition velocities. A quantitative flow diagram is presented.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160505
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  • 62
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    Announcements (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 38-38 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100108
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  • 63
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    Masthead (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993) 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100101
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  • 64
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    Fractal Characterization of Pulverised Materials (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 1-6 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This paper describes preliminary work carried out on the applicability of fractal geometry in describing the products of comminution events.A nickel sulphide ore was subjected to two comminution events, impact shattering and ball milling. Fractal analysis was performed on samples of the resulting comminution products.Two differing fractal populations resulted, with the impact sample exhibiting particles having higher boundary fractal dimensions than the milled sample. The fractal dimension of the impact fragments increased with decreasing size, whereas the milled particles displayed a more complex distribution.The under-fractal distributions, of the two populations of fragments, generate straight lines when plotted on Gaussian probability paper. This leads to the possibility of being able to predict the distribution of fragments, in fractal terms, of a particular material when subjected to comminution.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100102
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  • 65
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    Estimation of the Effective Measuring Volume of Single-Fibre Reflection Probes for solid volume concentration measurements (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 48-55 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The working principle of the single-fibre reflection (SFR) probe is that light emitted by a laser diode is guided into the measuring volume by the same fibre which receives the proportion of light reflected by the particles in the vicinity of the probe tip and transmits it back to a photosensitive element. In contrast to other configurations of fibre optical probes, the SFR probe is characterized by an unambiguous calibration graph over the entire range of solid volume concentration values. SFR probes have been successfully applied to different kinds of multiphase flow systems, e.g. fluidized beds, pneumatic conveying lines, elutriators and thickeners.A particular question for the interpretation of measurements has always been the effective size of the measuring volume, which is mainly determined by the solid volume concentration. In this paper a simplified mathematical model of the signal generation by backscattering of the emitted light at the particle surfaces is given. The theory takes into account the average optical properties of the solids and their particle size distributions.The particle properties are determined on the basis of this model, which finally delivers the shape, size and depth of the effective measuring volume. For particle sizes between 30 and 120 μm the depth of the measuring volume of a 600-μm fibre probe is between 0.2 mm for solid concentrations near the fixed-bed state and approximately 4 mm for solid volume concentrations as low as 0.1 vol.-%.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100204
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  • 66
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    Measurement of Size, Number Concentration and Velocity of Aerosol Particles using an optical particle counter (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 56-61 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: An aerosol measurement instrument is presented which allows for the simultaneous measurement of the size distribution, number concentration and velocities of particles. A commercial optical particle counter (OPC) was modified in terms of optics and signal evaluation to provide the required measurement information. The design of this instrument allows the definition of a cubic measuring volume by purely optical means. This is achieved by an aperture/lens system which projects a sharply defined light beam into a stream of aerosol flow. Light scattered from single particles at average angles of 90° is collected by two opposite receiver units, each projecting light on to a separate photomultiplier. The intensity of the scattered light with this instrument is found to be an unambiguous function of the particle size. The total number of particles detected per unit time results in the particle flux. The particle velocity can be calculated, in principle, through the correlation of the signal length and the optical length of the measuring volume, provided that the particles have a straight trajectory through the measuring volume and the measuring volume length in the mean flow direction is well defined. The absence of sharpness in real optical projections effects a border zone of definite length, in which the illumination declines to zero. This leads, together with the low-pass filtering of the particle signals, to an increase in the length of the signal slopes, causing some difficulties in the determination of the signal length. A digital signal evaluation technique was developed that renders possible the clear differentiation between the slope and the kernel region of the signal. The latter represents the motion of particles through the completely illuminated region, which can be a more accurate parameter to define the signal length. In addition to the signal length determination, a cross-correlation technique was tested for its potential to obtain particle velocity. the instrument has two interlaced measuring volumes of nearly the same size, which are shifted for this special application in the main flow direction by 20 μm. The phase difference between the signals from the two photomultipliers, together with the optical distance, yields the particle velocity.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100205
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  • 67
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    In-Line Particle Size Determination for Jet Agglomeration Processes (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 74-78 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: In jet agglomeration plants, powders are agglomerated to obtain good instant properties. The free-falling initial material is wetted in a spray cone by droplets or in a steam jet by condensation at the particle surface. In a subsequent region of high particle concentration, collision between particles occurs and agglomerates form, if the forces of adhesion are strong enough. A commercial measurement device, working according to the principle of Fraunhofer diffraction, was modified for in-line application. It was used to measure particle size distributions and concentrations of solid particles and droplets in jets. A model is presented to calculate local particle sizes by means of mass balances from integral measurements over large volumes. The results of in-line particle size and agglomerate size analyses show the practical importance of dry agglomeration during transport and lead to a better understanding of the subsequent wet agglomeration process.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100208
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  • 68
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    Announcements (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 92-94 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100211
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  • 69
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    Masthead (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993) 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100301
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  • 70
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    Particle Dispersion in Highly Swirling, Turbulent FlowsDedicated to Professor Friedrich Löffler on the occasion of his 60th birthday (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 182-190 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Three-dimensional transport processes of monosized droplets in a turbulent swirling shear layer were investigated experimentally and theoretically. A model experiment was designed that represents the spray dispersion produced by airblast atomizers. Based on the experimental results, a stochastic dispersion model was developed in the frame of a Lagrangian formulation. Comparison with these experimental data for the dispersion of monosized droplets were made and proved to be satisfactory. The analysis of the remaining differences between calculation and measurement emphasized the importance of an accurate description of gas-phase turbulence characteristics.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100406
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  • 71
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    Comparison of Dry Test Sieving on Woven Wire Cloths versus electroformed sheetsDedicated to Professor Friedrich Löffler on the occasion of his 60th birthday (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 222-225 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Dry test sieving results given by woven wire cloths with a square mesh and by round electroformed apertures were compared using sands of various origin. The difference has been found to be constant and independent of substance and quantile. The quantile obtained on a square mesh was converted into the corresponding quantile on an electroformed sheet of the same nominal aperture by multiplication by a constant factor of 1.21 ± 0.04.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100410
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  • 72
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    Dense Monolayers of Monodisperse Opaque Spheres: Transmission and diffraction in the fraunhofer domainDedicated to Professor Friedrich Löffler on the occasion of his 60th birthday (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 201-211 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The transmission and diffraction of radiation through dense monolayers of monodisperse opaque spheres were studied for the Fraunhofer domain. Theoretical considerations, numerical calculations and experiments on ultrasonic transmission and on laser light transmission and diffraction yielded corresponding results. Complementary studies included the cases of sterically non-interacting particles (by numerical simulation) and of small particle size parameters (by ultrasonic extinction). Transmission was found to be, in general, a non-linear function of the monolayer density. Secondary effects on the transmission can be attributed to the effect of the monolayer structure (characterized by the pair correlation function) on the angular distribution of diffracted intensity. The results were found to be in accordance with experimental results on extinction in three-dimensional systems.
    Additional Material: 18 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100408
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  • 73
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    Editorial (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 228-228 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100502
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  • 74
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    Fractal Differentiation Between Wear and Contaminant Particles found in mining machinery lubrication systems (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 308-312 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This paper describes preliminary work carried out on the applicability of fractal geometry for differentiating between wear and contaminant particles found in mining machinery lubrication systems.Coal dust, stone dust and roadstone dust from a granite quarry were used as the contaminant particles and the particles from two crushers, which had failed whilst in service, were used to provide the wear particles.Two differing populations appeared with the wear particles having higher boundary fractals than the contaminant, but tending to spread across a wide range of fractal numbers, whereas the contaminants were lower and fairly tightly grouped.The underfractal distributions of the two populations of particles, generate straight lines when plotted on Gaussian probability paper. This leads to the probability of being able to predict the distribution of particles, in fractal terms between wear and contaminant particles.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100604
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  • 75
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    Measurement of Aggregate Fractal Dimensions Using Static Light Scattering (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 239-245 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Aggregates formed from colloidal particles will vary in shape according to the aggregation regime prevalent. Compact structures are formed when the aggregation is slow, whilst loose tenuous structures are formed when rapid (or diffusion limited) aggregation prevails. These structures can be fractal in nature, that is, there is a relationship between porosity and the number of primary particles making up the aggregate, and is described by the fractal dimension, dF. Fractal dimensions of hematite aggregates have been measured experimentally using the static light scattering technique. Fractal dimensions varied with aggregation regimes; for the rapid aggregation regime, dF was found to be 2.8, whilst for conditions in which aggregation was slow (retardation forces prevail), dF's of 2.3 were measured. For conditions which lead to aggregation in which both diffusion and retardation forces play a part, structures with fractal dimensions such that 2.3 〈 dF 〈 2.8 were found.The effects of adsorbed fulvic acid, a naturally occuring organic acid, on the kinetics of hematite aggregation and on the resulting structure of hematite aggregates were also investigated. The study of aggregate structure shows that the fractal dimensions of hematite aggregates which are partially coated with fulvic acid molecules are higher than those obtained with no adsorbed fulvic acid. The scattering exponents obtained from static light scattering experiments of these aggregates range from 2.83 ± 0.08 to 3.42 ± 0.1. The scattering exponents of greater than 3 indicate that the scattering is the result of objects that contains pores which are bounded by surfaces with a fractal structure, and can be related only to surface fractal dimension. The high fractal dimensions are due to restructuring within the aggregates, which only occured at low coverage by the organic acid.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100505
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  • 76
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    Editorial (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 300-300 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100602
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  • 77
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    Determination of the Fractal Dimension of the Irregular, Compressive Stress-Strain Relationships of brittle, crumbly particulates (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 301-307 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The apparent fractal dimension of normalized rugged compressive force-deformation curves of two types of brittle particulates was determined using the blanket algorithm. Although the shape of the original force-deformation relationships of the individual specimens was irreproducible, the apparent fractal dimension of the normalized data was fairly constant and characteristic of the material. The applicability of the algorithm and the validity of the results were tested with computer simulated relationships generated with a set of Weierstrass functions whose fractal dimension was known a-priori. It is demonstrated that as long as the resolution along the two axes is the same, the fractal dimension so calculated provides an absolute rather than a relative measure of the relationship's jaggedness.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100603
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  • 78
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    Particle Trajectory Effects in Phase Doppler Systems: Computations and experiments (1993)
    Weinheim : Wiley-Blackwell
    Particle and Particle Systems Characterization 10 (1993), S. 332-338 
    Details
    ISSN: 0934-0866
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The effects of the particle trajectories on phase Doppler measurements were explored numerically using generalized Lorenz-Mie theory. Computations were performed for a commercial phase Doppler system and various schemes for elimination of the trajectory effects were examined. It is shown that these effects cannot be completely suppressed if the ratio of the two measured phase shifts from a single receiving unit is used to validate the measurements. On the other hand, the errors due to particle trajectories can be eliminated satisfactorily by employing an additional receiving unit, which allows one to detect the asymmetry of the scattered light pattern due to displacement of the particle trajectory from the centre of the measuring volume. A preliminary experimental evaluation of this method is presented and discussed.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ppsc.19930100607
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  • 79
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    Masthead (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993) 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160101
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  • 80
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    Increased surface tension of pretreated plastics investigated with a fully automatic device (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 24-25 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Measurements of surface tension of flame-, plasma- and UV-treated PP-EPDM samples show that all three methods of pretreatment significantly increase the surface tension. The flame or plasma pretreatment increases especially the polar element of surface tension while the UV-treatment enhances the disperse element. The measurements were carried out with a new fully automatic unit for determining contact angles (AURAM).
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160105
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  • 81
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    Binary ion exchange equilibrium for Ca2+, Mg2+, K+, Na+ and H+ ions on amberlite IR-120 (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 35-39 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Experimental data are reported for ion exchange equilibria of binary systems on Amberlite IR-120 resin, at different temperatures and total ionic concentrations in aqueous solutions. These systems exhibit non-ideal behaviour in both phases, and the equilibrium characterization has been based on the law of mass action, using Wilson and Meisssner, and Kusik equations to correlate the activity coefficients in the resin and aqueous solutions, respectively. Equilibrium constants, standard thermodynamic properties (Gibbs free enthalpy changes, enthalpy and entropy) and Wilson binary parameters were obtained as functions of temperature.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160107
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  • 82
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    Masthead (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993) 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160201
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  • 83
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    Kinetics and mechanism of oxidative coupling of methane over sodium-manganese oxide catalyst (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 62-67 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The kinetics of methane oxidative coupling (OCM) was studied using 1 g of Na-Mn2O3 catalyst at 1073 to 1123 K, in an integral flow reactor (I.d. = 10 mm), at atmospheric pressure with methane and oxygen partial pressures of 0.27 and 0.13 bar, respectively, so that the ratio of CH4 to O2 was 2. The flow rate range was 50 to 200 ml/min. the kinetic data were analyzed by the Rideal-redox type of rate equation assuming the methyl radical and active surface oxygen to be the steady-state intermediates. Oxidation and reduction rate constants (Kox, Kred) for methane consumption were calculated from experimental catalysis results by computer simulation using the multiple least squares method. The activation energies at rate constants Kox and Kred for this type of catalyst were reported as 43.26 and 62.2 kcal/mol, respectively.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/ceat.270160111
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  • 84
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    Temperature oscillation technique for determination of local convective heat transfer coefficients without fluid temperature measurementPaper presented at the “Jahrestreffen der Verfahrensingenieure”, Cologne, September 25 to 27, 1991. (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 89-93 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A new experimental technique with periodic laser heating is described and applied to the measurement of local heat transfer coefficients at the inner surface of an agitated vessel. Only radiative surface temperature measurements on the outer wall of the vessel are necessary.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160204
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  • 85
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    Techno-Economic investigation of an air humidification-dehumidification desalination process (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 270-274 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This article presents a humidification-dehumidification (H.D.) process suitable for desalination of sea- and brackish water. The work correlates performance characteristics of the combination of different components in such a loop. Water yield, energy requirement and design data are evaluated as functions of different parameters. The investigation covered water to air mass ratios ranging from 60 to 80, concentration ratios between 2 and 5, at a temperature difference of between 10 and 16 °C, along the liquid for dehumidification. The results showed that 76% of energy consumed in the humidifier is recovered by condensation. Increase of the concentration ratio to 5 can reduce the make-up water and rejected brine by about 58% and 24% respectively. Cost calculations show that the H.D. process has significant potential as an alternative for small capacity desalination plants and permits to operate systems as small as 10 m3/day in output.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160410
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  • 86
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    Gas and solids mixing in a commercial FCC regenerator (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 109-113 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Mixing of gas, solids and heat in a commercial FCC regenerator, 5.76 m in diameter, was investigated. This regenerator was operated at a high superficial gas velocity (〉1.2 m/s) and high temperature (650-710°C). It is classified as a highly efficient regenerator. The profiles of coke content in the catalyst, gas composition, temperature and pressure were obtained by sampling and instrumental measurement. It was confirmed that a proposed axial dispersion model could be used for a satisfactory prediction of these experimental profiles. The values of gas and solids dispersion coefficients are also presented.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160207
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  • 87
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    Industrial fires and explosions due to electrostatic ignition (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 325-331 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Static electricity is a frequent source of fires and explosions in industry. A variety of operations may generate static electricity leading to such fires and explosions. This requires adequate preventive and protective measures against this hazard. The present paper describes the theory and mechanism of electrostatic sparking, parameters needed to assess the respective hazard in a plant, safety measures to combat electrostatic problems, common operations where such problems exist and measures to eliminate or mitigate these problems.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160508
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  • 88
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    Determination of operating characteristics of agitators in tubes (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 172-179 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Operating characteristics of an agitator in a tube are necessary for the calculation of its pumping capacity and power consumption in a given configuration. General dimensionless equations for pumping and power characteristics are presented which were derived by inspection analysis of basic equations. Experimental procedure for the determination of these characteristics is put forward. This procedure is based on the measurement of flow rate or pressure rise and power consumption for an agitator in a draft tube, calandria or closed tube. The measurements and their evaluation are illustrated on the example of a three-blade screw agitator.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160305
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  • 89
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    Standardization of a newly designed vibrating capillary apparatus for the preparation of microcapsules (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 395-398 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Vibrating capillary apparatus (VCA) was designed and constructed for the preparation of sulphamethoxazole (SMZ) microcapsules using gelatin as a coating polymer. The microcapsules were characterized by physico-chemical methods. The apparent diffusion coefficient Da and diffusion rate constant KBL of the drug were measured at pH of 1.2 and 7.2. Better controlled release products were obtained in the VCA.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160607
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  • 90
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    Conversion of ethanol over metal-exchanged zeolites (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 332-337 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The effects of metal exchange between zeolites and alkali metals (Li, Na, K; zeolite Y, ZSM-5, T), alkaline earths (Mg, Ca, Sr, Ba; ZSM-5), transition metals (La, Ce, Cr, Mn, Fe, Co, Ni, Pd, Cu, Zn; ZSM-5) and aluminium (ZSM-5) on the conversion of ethanol were studied. Activities of the catalysts and selectivities for ethene, C3+ olefins, paraffins and arenes strongly depended on the cation, chosen for the modification. Only ethene was formed by alkali exchanged zeolites, the most active being Li-Y. This could be confirmed by a long-term ageing test with Li-Y pellets under semi-industrial conditions. The exchange of ZSM-5 with alkaline earths or transition metals permitted the formation of a wide variety of products, raning from high ethene to high aromatic yields. A correlation between certain product selectivities and electronegativity was only possible in a rough approximation.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160509
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  • 91
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    Masthead (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993) 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160601
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  • 92
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    Investigations on hydrodynamics of radial flow moving bed reactorsThis paper was presented at ACHEMASIA'92, International Meeting on Chemical Engineering and Biotechnology, Beijing, PR China, May 1992. (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 383-388 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Distributions of pressure and velocity in the main channels were studied in a radial flow cold model of a moving bed reactor, 500 mm in diameter, in four different gas flow modes, inward Z gas flow, inward Π gas flow, outward Z gas flow, outward Π gas flow. It has been found that, in outward Π gas flow mode, the axial non-uniformity of the gas is at a minimum. The following correlations are proposed for the momentum recovery factors Ka and Kb: Ka = 0.684 + 0.0128 (du/dx)/u, Kb = 1.135 + 0.0158 (du/dx)/u. Pressure distributions in the main channels can be accurately predicted using Ka and Kb.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160605
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  • 93
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    Comparison of selected methods for downstream processing in the production of bacterial lipase (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 405-412 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Enzymes are of growing interest to the chemical and pharmaceutical industries as highly specific biocatalysts. An obstacle to a large-scale application of such proteins is the expenditure on recovery operations which can amount up to 80% of the total production costs. Therefore, it is necessary to investigate in detail the individual stages of downstream processing in order to obtain high product yields without loss of quality. After a survey of recovery operations and information on some special features of proteins which are relevant to downstream processing, this paper deals with the methods of precipitation, chromatography and foam fractionation. Several results obtained with a real, multicomponent system, namely the supernatant of lipase fermentation, are presented and compared with one another.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160609
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  • 94
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    Comparison of cracking and hydrocraking of n-heptane on H-ZSM-5 catalystsDedicated to Professor Emeritus Dr. Hanns Hofmann on the occasion of his 70th birthday (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 422-428 
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    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Acid catalyzed cracking and bifunctional cracking of n-heptane were investigated on HZSM-5 catalysts. At a reaction temperature of 543 K, the cracking on metal-free zeolite was found to be directly proportional to hydrogen partial pressure. Hydrogen influences the hydrogenation of product olefins and carbon deposits and therefore enhances the overall activity. Under the same conditions, in the presence of platinum, the hydrocracking rate reaches a maximum with increasing hydrogen partial pressure. The reaction can be formally described by a Langmuir Hinshewood mechanism: hydrogen is adsorbed on Pt in competition with hydrocarbons. The maximum reaction rate depends on a favourable ratio of the two adsorbed reactants. The energy of activation of hydrocracking was over 100 kJ/mol higher than that of acid cracking.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/ceat.270160611
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  • 95
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    Optimization and adaptive control of a semi-batch synthesis reactorPaper presented by J. Uhlemann at the “Jahrestreffen der Verfahrens-Ingenieure”, Köln, September 25 to 27, 1991. (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 17-23 
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    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The optimization of a chemical synthesis aims at an adjustment of the operating conditions, i.e. pH, temperature and initial concentrations, in order to obtain maximum yield, minimum operating costs or similar. The optimization effort may be considerable so that, in many cases, its cost cannot be justified, especially for small volume products. This paper introduces a new strategy, namely to establish the optimum operating conditions with a relatively small effort. The new approach is illustrated by the synthesis of 2-furyl oxirane. In the first step, a simplified mechanistic process model has to be determined on the basis of easily accessible experimental data. Initial and final concentrations of all reacting components, reaction time and temperature must be known. A two-step evaluation yields the stoichiometric coefficients of all the occurring reactions as well as the parameters of the Arrhenius model. This so-called trend model is used in the optimization of the operating conditions. It is not only important to know the optimum operating conditions but also to maintain them as close as possible in practical operation. An adaptive controller is well suited to such an application and its use is discussed.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/ceat.270160104
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  • 96
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    Mass transfer in packed columns: The cylinder model (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 46-57 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: In order to predict mass transfer in packed columns, it is necessary to know the interfacial area. The well-known and often cited equation (Onda, Kolev, Zech, etc.) do not yield precise values for the mass transfer coefficient βL ae or the interfacial area ae, especially for modern packing elements. A new model will be presented which takes into account the structure of packing (cylinder model) as well as the structure of the liquid hold-up. This model allows the separation of liquid flow through packings into its main constituents, i.e. rivulets and drops (freely falling). The determination of the structure of liquid flow allows the prediction of effective interfacial areas as well as of volumetric mass transfer coefficients for irrigated large packing elements manufactured from plastics, metals or ceramic. The applicability to novel future packings is one of the advantages of the new model.
    Additional Material: 20 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160109
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  • 97
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    Liquid phase oxidation of α-pinene initiated by ozone. 1. Conversion of α-pinene and formation of its hydroperoxide (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 68-74 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The use of ozone as initiating agent in the liquid phase oxidation of α-pinene has been investigated. The first intermediate product of the reaction is the hydroperoxide of α-pinene. Both, ozone partial pressure and its initiation time exert an inhibiting effect on the conversion of α-pinene but yield higher selectivities for the hydroperoxide of α-pinene compared with those of oxidation without ozone. In all cases, temperature was found to be the most important variable affecting the oxidation rate. From a mechanism of radical reactions, kinetic equations, consistent with the experimental results, corresponding to α-pinene oxidation rate and net formation rate of its hydroperoxide, were obtained. The rate constants are given as functions of temperature. The results also suggest that a fraction of the hydroperoxy radicals decomposes to yield other products such as verbenol and verbenone, identified in this work, and whose kinetics will be reported in a later paper.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/ceat.270160112
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  • 98
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    A general method of designing gas and gas-liquid injectors using laws of turbulent jet mixingPaper presented at the “Jahrestreffen der Verfahrens-Ingenieure”, Cologne, 25-27 Sept. 1991. (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 94-101 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Based on the equation for entrainment of a turbulent free jet, a simple method of designing gas and gas-liquid injectors is presented. Using the formula for mass flow ratio of an injector consisting of a nozzle and a short cylindrical mixing tube open at both ends, a general equation for designing any injector with variable geometry and flow resistances is given. The optimization procedure is outlined. Compared to the conventional design of injectors, starting from macroscopic mass and momentum balances, the present method is much simpler, easily applicable and involves only one empirical entrainment coefficient. It is particularly advantageous in the case of variable density of the motive and entrained fluids since the density ratio appears explicitly in the relevant equations.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160205
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  • 99
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    Electronic Resource
    Bed collapse technique for estimating parameters of generalized wake model for a three-phase fluidized bed (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 119-124 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The hydrodynamic behaviour of a cocurrent gas-liquid-solid fluidized bed was studied by using the bed collapse technique. The key parameters, k and x, of the generalized wake model were estimated. Compared with other existing methods for evaluating the parameters k and x, the bed collapse technique shows some distinct advantages. Parameters are derived directly from experiments in a three-dimensional three-phase fluidized bed and there is no need to assume that a bubble and its wake form a perfect sphere. Hold-up data of the three-phase fluidized bed predicted by the generalized wake model with k and x estimated by the bed collapse technique are in good agreement with those obtained via the traditional pressure-drop method.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160209
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  • 100
    Electronic Resource
    Electronic Resource
    Influence of solids concentration and static mixers on fluid dynamics in three-phase fluidized bed bioreactors (1993)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 16 (1993), S. 147-152 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The influence of solids concentration and static mixers on the hydrodynamics of the gas phase was studied for a three-phase fluidized bed bioreactor (air, nutrient solution, biocatalyst Ca alginate beads). Axial gas hold-up profiles, radial gas velocity profiles, mean bubble diameter and gas/liquid interfacial area per unit volume were measured in a bubble column (DR = 0.142 m, HR = 1.748 m). The influence of solids concentration on the gas hold-up is insignificant; static mixers enhance the gas hold-up in the reactor volume element in which they are installed. Axial gas velocity decreases with increasing solids concentration. At high solids concentrations, static mixers exert little influence on the gas phase but, at low concentrations, they do. A model is suggested to describe the influence of solids concentration (characterized by turbulent viscosity vt) and static mixers (characterized by profile parameter n) on the gas velocity profile.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270160302
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